Gaussian 09 GINC-KIMIK2026 CBGUSER 000123702 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.16479999999984 1 1 AuxInfo=1/0/N:20,8,9,10,19,17,15,13,12,14,11,6,7,18,16,5,3,4,2,1/E:(2,3,4)/CRV:14.3,15.3,16.4,18.1,19.1/rA:50OO1OO1N4CCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s1s2s14;s15;s3s4s11;s17;s19;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4701.inp" -scrdir="/scratch/" chk=000123702.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 20 20 20 7 16 16 18 50 18 6 8 9 10 7 21 22 11 23 24 25 26 27 28 29 30 31 32 18 33 34 13 14 35 36 15 37 38 16 39 40 17 41 42 19 43 44 20 45 46 47 48 49 1.4313 1.366 1.2234 1.3565 0.9809 1.224 1.4857 1.5344 1.5343 1.5344 1.5259 1.0965 1.0963 1.5282 1.094 1.0948 1.0922 1.0939 1.0939 1.0939 1.094 1.0924 1.094 1.0962 1.5096 1.093 1.0973 1.532 1.5287 1.097 1.0966 1.53 1.0947 1.0963 1.5128 1.0956 1.0951 1.5297 1.0968 1.0968 1.5284 1.0969 1.0968 1.5203 1.0962 1.0963 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 18 6 6 6 8 8 9 5 5 5 7 7 21 1 1 1 6 6 11 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 7 7 7 18 18 33 13 13 13 14 14 35 12 12 12 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 1 1 2 15 15 15 19 19 43 3 3 4 17 17 17 20 20 45 19 19 19 47 47 48 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 50 8 9 10 9 10 10 7 21 22 21 22 22 6 11 23 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 2 14 14 19 43 44 43 44 44 4 11 11 20 45 46 45 46 46 47 48 49 48 49 49 115.5034 111.8905 110.7519 110.7511 110.7389 108.162 108.1662 108.1685 109.6884 108.1392 106.607 111.3755 112.008 108.8383 109.3961 107.5502 109.7887 110.31 112.1709 107.5051 107.9741 110.3255 108.4127 108.6181 110.0609 111.3906 108.0964 108.0611 108.932 110.6162 110.5951 110.4564 110.7302 109.4198 107.3731 114.3416 106.3013 108.3809 111.1887 114.2349 108.9355 107.5037 108.7209 106.0174 112.4508 109.4438 109.4512 109.5195 108.841 106.9819 111.2366 110.3814 109.5561 108.7751 109.517 107.2854 113.1957 109.6986 109.0558 107.3434 109.7479 107.6454 111.3228 109.6422 109.4949 109.6374 109.4821 107.1683 125.8637 108.932 125.1883 111.3362 109.5153 109.6352 109.4852 109.6604 107.1129 123.418 112.5781 124.0012 111.4953 109.8445 109.8862 109.2282 109.0588 107.2256 110.9902 111.0105 110.2615 108.3131 108.0857 108.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 16 16 16 7 7 50 50 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 21 21 21 22 22 22 1 1 1 6 6 6 23 23 23 7 7 33 33 34 34 14 14 14 35 35 35 36 36 36 13 13 13 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 12 12 39 39 40 40 13 13 13 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 17 17 17 45 45 45 46 46 46 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 7 7 7 16 16 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 6 11 23 2 14 4 11 7 21 22 7 21 22 7 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 11 23 1 11 23 1 11 23 18 33 34 18 33 34 18 33 34 3 4 3 4 3 4 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 1 2 1 2 1 2 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 49 -179.0006 -59.1792 57.5044 -30.0034 151.396 -0.2819 -179.7126 -61.2755 60.3645 177.2547 178.7234 -59.6366 57.2536 58.7227 -179.6373 -62.747 -169.906 71.5328 -50.6919 -48.3686 -166.9298 70.8456 68.5689 -49.9922 -172.2169 -60.9373 58.811 178.843 177.5248 -62.7269 57.3051 60.5888 -179.6629 -59.6309 -83.8413 43.0803 160.5085 37.6917 164.6134 -77.9584 154.6251 -78.4532 38.975 -64.2373 177.6514 57.8393 176.084 57.9728 -61.8394 53.9294 -64.1819 176.006 -62.3417 59.5457 177.8622 56.8972 178.7846 -62.8989 179.4895 -58.6231 59.6935 -122.1501 58.423 112.1268 -67.3 -2.2266 178.3466 -178.8464 -57.9996 59.928 -56.8907 63.9561 -178.1163 60.0554 -179.0978 -61.1702 62.9251 -177.2143 -59.5494 -58.9876 60.873 178.5379 -175.6279 -55.7673 61.8976 178.6511 -59.8575 57.4542 56.8653 178.3567 -64.3316 -60.1004 61.391 178.7027 -151.023 30.3647 87.7785 -90.8338 -28.9344 152.4534 -178.6483 -57.4251 59.8273 59.8575 -178.9193 -61.6668 -57.4439 63.7792 -178.9683 178.6143 -60.1592 57.5731 57.3735 178.6001 -63.6677 -59.876 61.3506 179.0828 60.1812 -60.3408 179.9213 -61.4035 178.0745 58.3365 -178.2961 61.1819 -58.556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 278 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80710 LenC2= 13795 LenP2D= 42367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.65D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00186 0.00251 0.00256 0.00277 0.00330 0.00362 0.00373 0.00390 0.00464 0.00500 0.00567 0.00678 0.00792 0.01576 0.02271 0.03023 0.03466 0.03501 0.03506 0.03560 0.03849 0.03955 0.04095 0.04366 0.04405 0.04534 0.04704 0.04805 0.04819 0.04835 0.04865 0.04883 0.04980 0.05077 0.05125 0.05260 0.05555 0.05571 0.05601 0.05634 0.05736 0.05749 0.05785 0.05814 0.05868 0.05933 0.06347 0.07837 0.08383 0.08413 0.08434 0.08461 0.08498 0.09022 0.09190 0.09651 0.12198 0.12257 0.12286 0.12322 0.12349 0.12712 0.13073 0.13383 0.14732 0.15493 0.15817 0.15884 0.15940 0.15971 0.15999 0.16002 0.16005 0.16018 0.16040 0.16065 0.16124 0.16441 0.16552 0.17755 0.20544 0.21743 0.21828 0.21944 0.21982 0.22208 0.23745 0.24588 0.24922 0.25253 0.25796 0.27149 0.28467 0.28689 0.29009 0.29262 0.29283 0.29402 0.29540 0.29714 0.29827 0.30451 0.31217 0.31527 0.32406 0.32832 0.33776 0.33860 0.34009 0.34032 0.34045 0.34054 0.34072 0.34076 0.34095 0.34102 0.34107 0.34144 0.34158 0.34230 0.34246 0.34273 0.34286 0.34306 0.34326 0.34342 0.34357 0.34363 0.34371 0.34402 0.34471 0.34525 0.34597 0.34749 0.35558 0.40524 0.45275 0.48385 0.50837 0.51467 0.55544 0.89786 0.93244 RFO step: Lambda=-1.24942024D-07. 1 2 3 0.00247063 0.00000229 0.00000000 0.00000100 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.81494 2.72180 2.35398 2.61496 1.88372 2.36959 2.93036 2.88421 2.89264 2.89944 2.90380 2.08771 2.08389 2.92199 2.09091 2.08044 2.07670 2.08044 2.07975 2.08005 2.07999 2.07385 2.08005 2.08086 2.88117 2.08143 2.09478 2.91833 2.94623 2.09097 2.09104 2.91962 2.09835 2.09840 2.85151 2.09173 2.08421 2.92150 2.09665 2.09637 2.92110 2.09998 2.09938 2.91707 2.09517 2.09502 2.09115 2.09118 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2.88415 2.89260 2.89952 2.90365 2.08773 2.08385 2.92200 2.09094 2.08044 2.07670 2.08044 2.07977 2.08006 2.08001 2.07387 2.08003 2.08086 2.88118 2.08148 2.09478 2.91829 2.94648 2.09100 2.09104 2.91970 2.09832 2.09840 2.85145 2.09166 2.08423 2.92148 2.09666 2.09641 2.92113 2.09999 2.09940 2.91709 2.09518 2.09505 2.09115 2.09120 2.08762 2.01200 1.93959 1.95791 1.87549 1.92279 1.90141 1.91270 1.89199 2.03338 1.85642 1.86928 1.88427 1.91840 1.89787 1.88810 1.91998 1.88713 1.94695 1.95594 1.86499 1.89406 1.90982 1.91016 1.91206 1.91360 1.92386 1.90099 1.90743 1.90232 1.91834 1.91636 1.91819 1.89231 1.89463 1.89490 1.91431 1.94463 1.92204 1.99264 1.90360 1.91600 1.91017 1.88207 1.85431 1.98152 1.92179 1.91492 1.90078 1.87472 1.86607 1.96918 1.91743 1.91202 1.89500 1.90677 1.86019 1.94210 1.89821 1.92598 1.88120 1.91709 1.89811 1.97151 1.90945 1.90913 1.90756 1.90658 1.85603 2.10687 1.94371 2.23256 1.97642 1.90578 1.90920 1.90471 1.90324 1.86096 2.14838 1.92969 2.20493 1.97122 1.90493 1.90543 1.91142 1.91234 1.85487 1.93900 1.93955 1.94387 1.88142 1.87873 1.87840 2.78572 -1.36683 0.66389 -0.09159 3.03995 -0.01617 3.10572 -0.70633 1.39450 -2.86152 -2.79577 -0.69494 1.33222 1.42952 -2.75284 -0.72568 -3.01098 1.18656 -0.92327 -0.93674 -3.02239 1.15097 1.13064 -0.95501 -3.06484 -0.91028 1.18573 -3.00083 -3.03536 -0.93936 1.15727 1.16749 -3.01970 -0.92307 -0.96387 1.11472 -3.07911 1.19841 -3.00619 -0.91683 -3.01156 -0.93297 1.15638 -1.01647 -3.13047 1.06233 -3.10237 1.06681 -1.02357 1.11316 -1.00084 -3.09122 -1.02159 1.12106 -3.13704 1.07375 -3.06679 -1.04171 -3.06615 -0.92350 1.10159 2.56504 -0.59705 0.42597 -2.73612 -1.58401 1.53708 3.07627 -1.08985 0.94800 -1.07064 1.04643 3.08428 0.97862 3.09569 -1.14965 1.11378 -3.09977 -1.01904 -1.03407 1.03556 3.11629 -3.04914 -0.97950 1.10123 3.10991 -1.04424 0.98236 0.98016 3.10919 -1.14738 -1.04205 1.08698 3.11359 -2.06783 1.06281 2.13554 -1.01701 0.07013 -3.08242 3.13313 -1.02401 1.00649 1.00303 3.12908 -1.12361 -1.02108 1.10497 3.13546 3.13969 -1.01298 1.00764 1.01304 -3.13963 -1.11901 -1.01352 1.11700 3.13762 1.04214 -1.05261 3.13638 -1.08473 3.10370 1.00951 -3.11288 1.07556 -1.01864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000015 0.008799 0.002470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.509164e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 20 20 20 7 16 16 18 50 18 6 8 9 10 7 21 22 11 23 24 25 26 27 28 29 30 31 32 18 33 34 13 14 35 36 15 37 38 16 39 40 17 41 42 19 43 44 20 45 46 47 48 49 1.4896 1.4403 1.2457 1.3838 0.9968 1.2539 1.5507 1.5263 1.5307 1.5343 1.5366 1.1048 1.1027 1.5463 1.1065 1.1009 1.0989 1.1009 1.1006 1.1007 1.1007 1.0974 1.1007 1.1011 1.5246 1.1014 1.1085 1.5443 1.5591 1.1065 1.1065 1.545 1.1104 1.1104 1.509 1.1069 1.1029 1.546 1.1095 1.1093 1.5458 1.1113 1.1109 1.5436 1.1087 1.1086 1.1066 1.1066 1.1047 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 18 6 6 6 8 8 9 5 5 5 7 7 21 1 1 1 6 6 11 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 7 7 7 18 18 33 13 13 13 14 14 35 12 12 12 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 1 1 2 15 15 15 19 19 43 3 3 4 17 17 17 20 20 45 19 19 19 47 47 48 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 16 50 8 9 10 9 10 10 7 21 22 21 22 22 6 11 23 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 2 14 14 19 43 44 43 44 44 4 11 11 20 45 46 45 46 46 47 48 49 48 49 49 115.2663 111.1299 112.1907 107.4581 110.1672 108.9403 109.5845 108.3997 116.5136 106.3649 107.1011 107.9706 109.9083 108.7288 108.1661 110.027 108.1272 111.5436 112.0684 106.8552 108.5209 109.428 109.4454 109.5511 109.6364 110.2317 108.9165 109.2884 108.9935 109.9135 109.7998 109.9059 108.4236 108.5525 108.5687 109.682 111.4222 110.1224 114.1691 109.0751 109.7689 109.4477 107.8294 106.2497 113.5121 110.1139 109.7214 108.9085 107.4245 106.9187 112.8388 109.8604 109.5461 108.5744 109.2371 106.5856 111.2745 108.767 110.36 107.7793 109.8378 108.7443 112.9462 109.4064 109.3865 109.2972 109.2454 106.3442 120.708 111.3618 127.9274 113.244 109.1956 109.3856 109.1319 109.0451 106.6245 123.0872 110.5714 126.3305 112.9383 109.1458 109.1738 109.5166 109.5703 106.2764 111.0953 111.1284 111.3773 107.7971 107.644 107.6234 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 16 16 16 7 7 50 50 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 5 21 21 21 22 22 22 1 1 1 6 6 6 23 23 23 7 7 33 33 34 34 14 14 14 35 35 35 36 36 36 13 13 13 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 12 12 39 39 40 40 13 13 13 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 17 17 17 45 45 45 46 46 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 7 7 7 16 16 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 11 23 2 14 4 11 7 21 22 7 21 22 7 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 11 23 1 11 23 1 11 23 18 33 34 18 33 34 18 33 34 3 4 3 4 3 4 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 1 2 1 2 1 2 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 47 48 49 47 48 49 47 48 159.765 -78.1653 38.1981 -5.2443 174.189 -0.9443 177.9238 -40.4724 79.915 -163.951 -160.1921 -39.8046 76.3294 81.9031 -157.7094 -41.5755 -172.4345 68.0675 -52.8231 -53.5838 -173.0818 66.0276 64.8597 -54.6382 -175.5289 -52.1868 67.9053 -171.9653 -173.957 -53.8648 66.2645 66.8582 -173.0497 -52.9203 -55.1679 63.9267 -176.3669 68.7314 -172.1741 -52.4676 -172.4902 -53.3957 66.3108 -58.2197 -179.3537 60.8822 -177.7464 61.1196 -58.6445 63.7979 -57.3361 -177.1002 -58.5074 64.2662 -179.6997 61.5367 -175.6898 -59.6556 -175.6657 -52.8921 63.142 146.8527 -34.3245 24.2821 -156.8951 -90.887 87.9357 176.2679 -62.4254 54.3375 -61.3419 59.9649 176.7277 56.078 177.3848 -65.8524 63.9234 -177.4967 -58.2809 -59.1316 59.4483 178.6641 -174.5938 -56.0139 63.2019 178.2054 -59.8144 56.3059 56.172 178.1522 -65.7276 -59.6902 62.29 178.4102 -118.695 60.6873 122.1337 -58.484 3.811 -176.8067 179.4821 -58.6994 57.6378 57.4406 179.259 -64.4038 -58.539 63.2794 179.6167 179.9233 -58.0083 57.766 58.0692 -179.8624 -64.0881 -58.042 64.0265 179.8007 59.7394 -60.2798 179.7316 -62.1206 177.8602 57.8716 -178.3261 61.6547 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,8,9,10,19,17,15,13,12,14,11,6,7,18,16,5,3,4,2,1/E:(2,3,4)/CRV:14.3,15.3,16.4,18.1,19.1/rA:50OO1OO1N4CCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s1s2s14;s15;s3s4s11;s17;s19;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306654 0.000000 4.144588 5.265725 0.000000 2.790773 4.094177 2.273165 0.000000 2.897734 4.741662 4.987162 4.622390 0.000000 2.414105 4.256770 3.525226 3.453435 1.485681 0.000000 1.431337 2.778151 3.488479 3.014797 2.462376 1.525937 0.000000 3.561935 4.755171 5.893010 5.693092 1.534367 2.485345 2.934368 0.000000 4.288806 6.259270 5.620475 5.522333 1.534322 2.485297 3.835815 2.485170 0.000000 2.532463 4.464634 5.607317 4.586697 1.534392 2.485171 2.906895 2.485291 2.485291 0.000000 2.388150 3.060566 2.385712 2.417442 3.815059 2.506528 1.528194 4.311726 4.991747 4.326604 0.000000 3.655675 2.915696 5.879402 3.966258 6.536396 5.939770 4.708120 7.063586 7.875300 5.823384 4.576339 0.000000 4.036711 3.307608 5.055747 3.472995 6.873855 5.970331 4.729982 7.447926 8.174091 6.456234 4.103240 1.531979 0.000000 2.344210 2.432718 5.322920 3.304569 5.131581 4.695696 3.616437 5.753500 6.437819 4.316958 3.886642 1.528661 2.544100 0.000000 5.528749 4.450554 6.205702 4.847669 8.369963 7.441117 6.155654 8.864080 9.688512 7.958108 5.402186 2.527015 1.529979 3.897058 0.000000 1.365990 1.223374 4.762027 3.228402 4.162691 3.677246 2.366079 4.543163 5.610641 3.677707 2.820308 2.539090 3.080202 1.512777 4.471531 0.000000 6.311009 5.336256 5.993640 5.127400 8.993556 7.877633 6.662113 9.505228 10.247146 8.800329 5.601767 3.887639 2.526444 5.070069 1.529713 5.416609 0.000000 2.887495 4.037001 1.356496 1.224043 4.319554 2.933802 2.506419 5.225381 5.231140 4.671518 1.509649 4.627799 3.990908 3.980529 5.302930 3.432652 5.388288 0.000000 7.771183 6.598962 7.431809 6.643966 10.484802 9.383162 8.132567 10.935691 11.761096 10.265775 7.069621 5.051918 3.885361 6.386051 2.525350 6.791311 1.528409 6.897606 0.000000 8.712070 7.639120 7.684158 7.303712 11.268391 10.049329 8.879610 11.724986 12.478782 11.213420 7.644006 6.367212 5.045981 7.588702 3.878393 7.853866 2.520000 7.406270 1.520342 0.000000 3.373540 4.917080 3.478313 4.062405 2.103336 1.096542 2.179592 2.699306 2.693163 3.428465 2.752566 6.781178 6.643665 5.640900 8.051410 4.522585 8.322982 3.267195 9.807276 10.337817 0.000000 2.656723 4.758496 3.147689 2.924969 2.083293 1.096292 2.187262 3.414933 2.649439 2.696066 2.811638 5.916794 5.897363 4.667252 7.387385 3.957134 7.793612 2.635549 9.320323 9.968540 1.783421 0.000000 2.075021 2.591633 4.323395 4.021538 2.724807 2.187498 1.093963 2.574119 4.167145 3.265650 2.130223 5.083831 5.181979 4.086803 6.507635 2.631992 7.040554 3.432298 8.439801 9.197238 2.561415 3.103928 0.000000 4.388993 5.584130 6.894820 6.606796 2.142337 3.408328 3.960355 1.094799 2.591788 2.761480 5.381371 7.820278 8.339772 6.454252 9.762829 5.347889 10.483132 6.227804 11.907271 12.745584 3.630497 4.202334 3.610285 0.000000 3.143316 3.896621 6.005177 5.585449 2.170539 2.834059 2.682406 1.092152 3.435797 2.641357 4.077949 6.370877 6.833847 5.145340 8.189442 3.858716 8.908001 5.166577 10.287795 11.144454 3.209593 3.807147 2.049498 1.776189 0.000000 4.159956 5.207179 5.744954 5.964852 2.147356 2.640202 3.186477 1.093879 2.787555 3.429649 4.306106 7.650626 7.847669 6.431867 9.224299 5.120916 9.711391 5.290405 11.131731 11.799600 2.390820 3.637735 2.744513 1.793527 1.805776 0.000000 4.387330 6.558571 5.367720 5.166044 2.143260 2.714837 4.112664 3.430695 1.093940 2.693017 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12.447067 2.354974 3.322706 4.133105 2.889994 3.709452 2.488157 1.802220 0.000000 5.131695 6.800644 7.793670 5.877578 2.156690 3.444170 4.740778 2.764562 1.100685 2.647251 5.982062 8.474846 8.659536 7.057175 10.180800 6.287497 10.653354 6.412684 12.198705 12.849312 3.574799 3.747997 4.942372 2.467866 3.720632 3.212185 1.800943 1.802242 0.000000 2.209048 4.220592 5.659484 4.164253 2.150067 2.703233 2.971495 2.791208 3.432539 1.097434 4.273480 4.958389 5.243885 3.562367 6.774048 3.242124 7.452525 4.496604 8.976482 9.835826 3.755371 2.770447 3.524040 3.226773 2.529263 3.754541 3.708620 4.277254 3.689505 0.000000 3.523143 5.743927 6.046528 4.012479 2.154155 2.779346 3.784129 3.445459 2.645189 1.100713 4.864764 6.456858 6.435454 5.203115 7.903582 4.816924 8.305706 4.767358 9.830902 10.472025 3.615743 2.395519 4.509283 3.706444 3.727536 4.284840 2.464892 3.691741 2.865109 1.797112 0.000000 3.883587 5.673284 7.237591 5.472832 2.154684 3.477844 4.253333 2.659320 2.754810 1.101146 5.660758 6.668550 7.050059 5.194628 8.577127 4.860309 9.251354 5.964451 10.774635 11.601667 4.256072 3.638876 4.593989 2.458788 2.903884 3.698373 3.208003 3.711978 2.457679 1.816484 1.805005 0.000000 2.759695 2.645116 2.440704 3.311875 4.785359 3.492409 2.171924 5.016262 5.935256 5.384520 1.101444 4.375279 3.936070 4.142125 4.976699 2.893447 5.244853 2.157770 6.595591 7.265660 3.747460 3.794282 2.415479 6.105689 4.606657 4.906171 6.071165 5.973737 6.864973 4.844831 5.709113 6.347374 0.000000 3.446460 3.970472 2.891047 2.975470 4.261000 2.793206 2.186129 4.707221 5.027399 5.204856 1.108511 5.960869 5.461946 5.470789 6.543952 4.127778 6.594456 2.142033 7.949043 8.388885 2.559215 3.112688 2.497601 5.787151 4.695925 4.384151 5.054643 4.869647 6.073322 5.020982 5.391958 6.186089 1.767848 0.000000 4.021133 2.890453 5.313380 6.183743 6.943529 6.391212 5.026803 6.794698 8.455953 6.699596 5.092607 1.106492 2.187346 2.184745 2.839196 2.763967 4.263585 5.437134 5.308123 6.699840 7.176623 6.599882 5.098902 7.563613 5.812020 7.179673 8.762463 8.855469 9.000375 5.651924 7.223481 7.319633 4.368792 6.065790 0.000000 4.405492 4.111618 5.917276 6.398382 7.200720 6.830934 5.717649 7.243462 8.686252 6.577597 5.950111 1.106530 2.182337 2.165254 2.791816 3.462822 4.248201 5.957330 5.268393 6.679224 7.775573 6.834607 6.019247 7.880957 6.285503 7.852785 8.896488 9.280211 9.109317 5.483008 6.971690 7.111267 5.469164 7.025865 1.778019 0.000000 3.225136 3.214694 2.897020 4.022336 6.150342 5.166807 3.939943 6.501333 7.506542 6.012789 3.442521 2.187013 1.110396 2.867371 2.170927 2.793746 2.779103 3.248996 4.228680 5.242222 5.879237 5.072260 4.454576 7.440344 5.794300 6.819640 7.533116 7.907471 8.252324 5.105406 6.218850 6.913702 2.892682 4.442919 2.526548 3.100938 0.000000 3.605409 4.300362 3.855129 4.264495 6.344403 5.610525 4.709064 6.882168 7.669002 5.778033 4.551139 2.182981 1.110426 2.799099 2.179578 3.423223 2.817369 3.991679 4.253082 5.279331 6.510814 5.279405 5.412051 7.675086 6.187465 7.442544 7.591422 8.287968 8.274194 4.820488 5.823886 6.597064 4.331841 5.621730 3.101398 2.555137 1.780435 0.000000 3.168395 2.796325 6.201638 6.146549 5.485783 5.484936 4.462628 5.179218 6.996974 4.984745 5.261261 2.183198 3.532221 1.106898 4.751704 2.126547 6.078930 5.749170 7.332308 8.642900 6.418855 5.795733 4.490903 5.697499 4.137298 5.827195 7.450383 7.533130 7.292943 3.938177 5.690489 5.330735 4.951813 6.251876 2.499760 2.454164 3.868613 3.798314 0.000000 2.428250 3.330779 5.214550 4.813336 4.826911 4.687374 3.914546 5.038631 6.272710 4.065672 4.620697 2.200829 2.843021 1.102915 4.262558 2.150097 5.305833 4.680906 6.700538 7.838527 5.733836 4.677213 4.381104 5.625275 4.207524 5.802058 6.486253 6.964602 6.636056 2.972380 4.486015 4.613704 4.576431 5.692849 3.102484 2.524124 3.222708 2.595151 1.796177 0.000000 5.794977 5.641765 5.496476 6.563955 8.710395 7.967441 6.855747 9.039245 10.100176 8.167825 6.515967 2.817523 2.181085 4.249387 1.109501 5.122642 2.180546 6.076786 2.806587 4.247022 8.807643 7.733619 7.349248 9.822335 8.203583 9.539630 10.084292 10.664806 10.690735 7.144202 8.297205 8.901552 5.962001 7.519109 3.197274 2.580152 3.089598 2.523905 4.891206 4.424783 0.000000 5.562353 4.847510 4.908039 6.434799 8.568634 7.667858 6.355256 8.743180 9.979672 8.331464 5.811121 2.789549 2.180714 4.269359 1.109350 4.709491 2.179762 5.642484 2.814315 4.250943 8.360982 7.605593 6.672768 9.627390 7.896897 9.054563 10.048205 10.374974 10.672282 7.332364 8.580980 9.129907 5.027363 6.701412 2.601879 3.083424 2.536999 3.095466 4.911258 4.801289 1.776056 0.000000 5.592600 5.599263 3.230059 5.056562 8.294915 7.100402 6.036719 8.837942 9.490080 8.173325 5.048410 4.237209 2.809430 5.303300 2.180535 5.334980 1.111260 4.349633 2.179519 2.802246 7.648927 6.781530 6.630344 9.817597 8.236667 9.070034 9.310552 9.854474 10.326791 7.356771 8.147574 9.148174 4.511880 5.781635 4.428029 4.775462 2.551625 3.157538 6.265114 5.515319 3.095984 2.528782 0.000000 5.812971 6.295052 4.055390 5.202325 8.427910 7.409226 6.550300 9.120059 9.602253 7.992362 5.834836 4.253513 2.803923 5.281439 2.182765 5.696097 1.110946 4.885108 2.178157 2.800541 8.121429 6.909099 7.301715 9.997898 8.521644 9.544053 9.333622 10.145449 10.331530 7.156107 7.832249 8.906865 5.526127 6.701580 4.803328 4.466485 3.094491 2.587288 6.245525 5.182040 2.539952 3.096858 1.781994 0.000000 7.814403 7.728749 6.218391 7.664508 10.646752 9.678970 8.633359 11.146335 11.921931 10.187596 7.916586 5.277740 4.245194 6.685153 2.808277 7.325003 2.177814 7.190033 1.108718 2.180743 10.392651 9.296360 9.212852 12.008354 10.407993 11.554779 11.743309 12.441512 12.618877 9.250893 10.140894 11.026133 7.363218 8.764057 5.506381 5.155934 4.761569 4.432444 7.419001 6.798261 2.576332 3.139370 3.093199 2.529433 0.000000 7.654197 7.177240 5.718332 7.568477 10.544051 9.447503 8.253898 10.919461 11.834050 10.331278 7.360408 5.265498 4.249764 6.703515 2.806788 7.050464 2.178117 6.840775 1.108638 2.181377 10.031219 9.204173 8.694408 11.861057 10.178646 11.169933 11.726962 12.208348 12.616887 9.407935 10.387050 11.222816 6.640863 8.087190 5.184385 5.425192 4.430744 4.787306 7.436470 7.055725 3.123501 2.583230 2.531692 3.092310 1.774072 0.000000 8.282610 8.648631 5.653137 7.066791 10.772768 9.618817 8.819270 11.545169 11.829658 10.415977 7.841228 6.719258 5.309376 7.860817 4.284914 8.194164 2.843415 6.767736 2.199321 1.106589 10.189400 9.040939 9.568081 12.463965 11.008140 11.881636 11.441693 12.313023 12.624776 9.655369 10.141990 11.370766 7.508648 8.509819 7.091093 6.856292 5.456174 5.202225 8.799916 7.796448 4.474782 4.816975 3.166391 2.615100 2.548693 3.108760 0.000000 8.137164 8.161172 5.101128 6.969599 10.677793 9.391501 8.452288 11.331490 11.747948 10.564761 7.281977 6.713966 5.318148 7.881807 4.287495 7.953660 2.848148 6.400212 2.199751 1.106606 9.825106 8.953049 9.072700 12.327888 10.796435 11.511702 11.432501 12.083080 12.630237 9.813942 10.397327 11.570029 6.802665 7.812499 6.845925 7.066231 5.173581 5.515617 8.819571 8.029257 4.815644 4.474237 2.622085 3.171922 3.108545 2.546930 1.788206 0.000000 9.323625 9.276115 6.692842 8.420163 11.992511 10.806657 9.834622 12.613779 13.128199 11.720727 8.792927 7.348756 6.090603 8.675263 4.777144 9.008706 3.536928 7.920772 2.201468 1.104723 11.337901 10.351596 10.447407 13.564505 11.996410 12.881191 12.826590 13.541474 13.947055 10.896184 11.558734 12.668072 8.271568 9.419623 7.483926 7.450110 6.234380 6.263523 9.520696 8.799100 4.930577 4.939139 3.817932 3.813944 2.524702 2.528405 1.784942 1.784722 0.000000 4.602912 5.533347 0.996824 2.430714 6.431867 5.032631 4.481306 7.327458 7.287177 6.557086 3.278397 5.436785 4.112004 5.681174 4.614241 5.144535 3.895853 1.975596 5.117697 5.162688 5.364439 4.491353 5.334986 8.330149 7.090381 7.459784 6.892216 7.581373 8.238704 6.088032 6.297403 7.646547 3.423964 3.740254 5.863840 6.240380 3.347377 3.935276 6.769960 5.602273 5.513408 5.151795 3.118880 3.669416 5.934903 5.614149 5.030603 4.652828 6.233209 0.000000 0.5410182 0.1451535 0.1270545 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 245 245 245 245 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80710 LenC2= 13891 LenP2D= 42402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.00D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -943.213789894314 -943.184331874044 0.029458020270 -943.584552113833 -0.400220239790 -943.461817997218 0.122734116615 -943.730531549032 -0.268713551814 -943.767792980044 -0.037261431012 -943.768244363177 -0.000451383134 -943.768594087070 -0.000349723893 -943.768621533282 -0.000027446211 -943.768783550758 -0.000162017477 -943.768783870450 -0.000000319692 -943.768784063256 -0.000000192806 -943.768784206005 -0.000000142749 -943.768784272437 -0.000000066432 -943.768784274608 -0.000000002171 -943.768784274748 -0.000000000140 -943.768784274802 -0.000000000054 -943.768784274824 -0.000000000023 -943.768784275 18 9.404230263813e+02 -5.643351112919e+03 2.028689254394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.19437553e+00 -7.59000693e-01 -1.55236491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018407916 -0.007973528 -0.014297276 0.000543303 -0.003196383 0.039339819 -0.008899293 -0.022878940 0.013766339 0.010807192 0.017736282 -0.037520553 -0.024461425 0.023609156 0.001219331 0.009427617 0.000492118 0.000411311 0.009420816 -0.019447542 0.014493812 -0.004915555 -0.001155576 -0.004604850 0.008410210 -0.001179525 0.003581452 -0.021519629 0.008022432 -0.006289273 -0.004160757 -0.026339481 0.008600529 -0.001494467 -0.000350352 0.005986502 0.004881623 0.008700850 -0.004918511 0.000267677 0.001653572 -0.003464021 -0.005870765 -0.007671530 0.000600824 0.031880771 0.030636001 -0.040763842 0.004581202 0.009849321 -0.001057892 -0.000641115 0.005026962 0.022506398 -0.001706593 -0.005207302 0.000548771 0.006394928 -0.000981340 0.001011887 0.001531808 -0.003448812 0.003539610 0.004494415 -0.001951032 -0.003404926 -0.001427310 0.000893949 0.008060432 -0.003407739 0.001798156 0.000409998 0.002851342 0.000745497 0.002020129 -0.000648025 -0.002378759 0.004230507 -0.000674000 -0.001868306 -0.004405465 -0.002762316 -0.004566755 0.001142376 -0.002732440 0.001637069 -0.000581790 0.005889240 -0.003243137 -0.003099799 0.005537373 0.002116898 0.001090217 -0.006941358 -0.000276413 -0.001570161 0.000933263 0.009037839 0.003040651 -0.000051188 -0.003573897 0.003610186 0.001643965 0.004071350 0.004648384 0.001750764 0.002620821 -0.005308116 -0.003741739 -0.003309580 0.007672452 -0.001752301 -0.005394841 -0.005465304 -0.003855985 0.008561504 -0.003169943 -0.004668736 -0.003569876 -0.002406999 0.003439262 0.003570331 -0.005784163 0.001518771 0.005250247 0.005259862 -0.003295386 -0.003918661 0.006604568 -0.000942036 -0.005743358 -0.005693056 0.002504000 0.004569514 -0.005882325 0.000208388 0.006412297 0.004560326 -0.000181868 -0.005723074 -0.004716137 -0.002362187 -0.003889504 0.005945926 0.007348462 -0.001905540 0.001735269 0.005255739 -0.005869123 -0.011233466 0.040763842 0.009804419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -943.810622620082 -943.810660115957 -0.000037495874 -943.810762059467 -0.000101943510 -943.810757283472 0.000004775995 -943.810763049531 -0.000005766059 -943.810763082729 -0.000000033198 -943.810763159578 -0.000000076849 -943.810763165072 -0.000000005494 -943.810763165427 -0.000000000355 -943.810763165526 -0.000000000100 -943.810763165514 0.000000000012 -943.810763166 11 9.391083124666e+02 -5.586564660017e+03 2.001132966314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753645. IVT= 224570 IEndB= 224570 NGot= 939524096 MDV= 363660112 LenX= 363660112 LenY= 363592071 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.934789 -18.927330 -18.886766 -18.885716 -14.286211 -10.161949 -10.149889 -10.117775 -10.103414 -10.101392 -10.100301 -10.089027 -10.051433 -10.019443 -9.992564 -9.975885 -9.961920 -9.956285 -9.948913 -9.936455 -1.137434 -1.131181 -1.084406 -1.058372 -1.055366 -0.885650 -0.836659 -0.830809 -0.829279 -0.820985 -0.790646 -0.759695 -0.745308 -0.712707 -0.698638 -0.677181 -0.647519 -0.634369 -0.629918 -0.618937 -0.616502 -0.599664 -0.577947 -0.569606 -0.566322 -0.555541 -0.548932 -0.541958 -0.536868 -0.527873 -0.521172 -0.516179 -0.514081 -0.511399 -0.508027 -0.504830 -0.501895 -0.490759 -0.487781 -0.473326 -0.466454 -0.456965 -0.450332 -0.445436 -0.436582 -0.430945 -0.417115 -0.406427 -0.398967 -0.394203 -0.388226 -0.382560 -0.372151 -0.356894 -0.353458 -0.350931 -0.347916 -0.338787 -0.337593 -0.173876 -0.170140 -0.137701 -0.092267 -0.087403 -0.083109 -0.078436 -0.070652 -0.069419 -0.046509 -0.034491 -0.023663 -0.018472 -0.017755 -0.007963 -0.003523 0.000274 0.004632 0.009191 0.016199 0.017968 0.021309 0.022979 0.034281 0.039828 0.042922 0.046469 0.052317 0.056599 0.061890 0.065858 0.069434 0.071114 0.076584 0.082521 0.086846 0.092308 0.094217 0.098596 0.105267 0.112759 0.113247 0.118837 0.122479 0.126778 0.128495 0.133092 0.143710 0.149420 0.150839 0.154430 0.159598 0.163193 0.167612 0.172428 0.175607 0.179156 0.183255 0.192620 0.198541 0.206288 0.210101 0.212638 0.218583 0.221803 0.226278 0.233421 0.239613 0.245627 0.259112 0.262379 0.275322 0.280981 0.283179 0.288748 0.301079 0.305083 0.316687 0.338182 0.340299 0.349457 0.358325 0.360889 0.368015 0.372119 0.387179 0.394079 0.399135 0.415143 0.426336 0.434449 0.441892 0.454874 0.469757 0.474561 0.505753 0.509738 0.537141 0.548405 0.570689 0.592903 0.608761 0.634116 0.639210 0.649337 0.668404 0.700262 0.714165 0.724138 0.738307 0.743750 0.764663 0.776476 0.782084 0.785824 0.798722 0.810258 0.821581 0.823880 0.862017 0.869054 0.877065 0.889994 0.904954 0.911898 0.927269 0.933998 0.939540 0.946319 0.960820 0.968413 0.974107 0.980784 0.999721 1.016186 1.025538 1.027980 1.031907 1.046261 1.054950 1.068094 1.082667 1.086182 1.098612 1.099345 1.113577 1.121354 1.130007 1.161337 1.179174 1.204462 1.227101 1.240940 1.254733 1.305975 1.405715 1.443188 1.493594 1.592759 1.611812 1.674626 22.247517 22.289468 22.336472 22.390805 22.416422 22.426568 22.430245 22.483732 22.493028 22.513552 22.529465 22.556389 22.580056 22.606135 22.618296 31.294625 41.345287 41.406809 41.422142 41.429820 29.115698 29.115527 29.116918 29.116382 22.050307 15.958238 15.956809 15.959287 15.955825 15.955900 15.955838 15.955618 15.954493 15.955678 15.958062 15.957778 15.957999 15.958343 15.958812 15.957660 2.497762 2.473798 1.829131 2.779328 2.836770 1.570832 1.424290 1.414148 1.427610 1.510566 1.384675 1.543920 1.506786 1.531365 1.601983 1.670405 1.542440 1.248820 1.314600 1.316230 1.383198 1.274382 1.232710 1.521973 1.376336 1.443537 1.239853 1.311314 1.692846 1.715176 1.521084 1.420799 1.217337 1.222130 1.245408 1.293532 1.329242 1.345843 1.508558 1.237932 1.474128 1.138284 2.087623 1.578871 1.519515 1.667816 1.119013 1.330868 1.282083 2.291524 2.239695 1.206886 1.237142 1.126523 2.301442 2.402625 1.261406 1.035838 1.423052 2.263278 2.270931 1.759061 2.030597 1.693267 1.626070 1.601794 1.680446 1.751974 1.384498 1.149681 1.173887 1.250087 1.362748 1.291691 1.287434 1.421828 1.353415 1.245235 1.326512 1.381034 1.557051 1.311847 1.313482 1.531637 1.233348 1.392128 1.267952 1.521256 1.226391 1.612584 1.456350 1.555877 1.309687 1.458925 1.299269 1.175379 1.406651 1.344824 1.379555 1.351928 1.408696 1.510896 0.938656 1.189676 1.409208 1.469739 1.534225 1.442434 1.640883 1.660871 1.537391 1.438079 1.517584 1.750159 1.678097 1.416994 1.584996 1.963394 1.631764 1.452019 1.281516 1.499403 1.311871 1.414592 2.113672 1.474238 1.475682 1.484536 1.762739 1.689747 1.454605 1.673600 1.770966 1.725702 1.887640 1.862741 1.709262 2.034394 2.241166 1.928860 2.235035 2.599272 2.291886 2.441911 2.017420 2.246664 2.278718 2.104952 2.404697 2.462638 1.967987 1.504366 2.237652 2.199686 2.433563 2.406857 2.191094 2.310190 2.325877 2.265965 2.694495 2.365683 2.722704 2.321583 2.385320 2.626709 2.782459 2.701894 2.784597 2.791221 2.885825 2.912005 2.956953 2.932166 2.990216 2.876006 2.955978 2.963494 2.710923 2.919683 3.052024 2.968471 2.803651 2.859555 2.835514 2.750554 3.046636 2.995201 2.947143 2.641846 2.641032 2.707961 2.786836 2.695167 2.649042 2.572555 2.684987 2.700051 2.703249 2.714921 2.646191 2.634383 2.627099 2.618254 2.720554 2.732481 2.606309 2.829762 2.677840 2.792051 2.882193 3.104746 2.894942 2.763290 4.264221 3.017547 4.731541 5.173646 5.195225 5.210311 57.404753 57.404186 57.387017 57.402996 57.397674 57.403331 57.409201 57.391514 57.412797 57.387894 57.405848 57.393051 57.387428 57.378931 57.371166 80.069114 105.853816 105.842949 105.844598 105.841510 9.391083124666D+02 PT13617.400S 2017-08-27T07:58:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255679 -0.183827 -0.383455 -0.201864 -0.084527 -0.466599 -0.041014 -0.568802 -0.546697 -0.544907 -0.579788 -0.388775 -0.372962 -0.548866 -0.385981 0.243193 -0.363410 0.181620 -0.368535 -0.697876 0.290226 0.305963 0.297478 0.266772 0.284323 0.273791 0.274589 0.267209 0.269134 0.279866 0.295733 0.254714 0.317380 0.273468 0.225953 0.226704 0.184924 0.214826 0.247006 0.267483 0.203193 0.203153 0.185731 0.196416 0.205927 0.204217 0.210788 0.208810 0.226973 0.396003 1.00000 -10.16195 -10.14989 -10.11777 -10.10341 -10.10139 -10.10030 -10.08903 -10.05143 -10.01944 -9.99256 -9.97588 -9.96192 -9.95629 -9.94891 -9.93645 -1.13743 -1.13118 -1.08441 -1.05837 -1.05537 -0.88565 -0.83666 -0.83081 -0.82928 -0.82099 -0.79065 -0.75970 -0.74531 -0.71271 -0.69864 -0.67718 -0.64752 -0.63437 -0.62992 -0.61894 -0.61650 -0.59966 -0.57795 -0.56961 -0.56632 -0.55554 -0.54893 -0.54196 -0.53687 -0.52787 -0.52117 -0.51618 -0.51408 -0.51140 -0.50803 -0.50483 -0.50189 -0.49076 -0.48778 -0.47333 -0.46645 -0.45696 -0.45033 -0.44544 -0.43658 -0.43094 -0.41711 -0.40643 -0.39897 -0.39420 -0.38823 -0.38256 -0.37215 -0.35689 -0.35346 -0.35093 -0.34792 -0.33879 -0.33759 -0.17388 -0.17014 -0.13770 -0.09227 -0.08740 -0.08311 -0.07844 -0.07065 -0.06942 -0.04651 -0.03449 -0.02366 -0.01847 -0.01776 -0.00796 -0.00352 0.00027 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6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13245 0.85922 0.94781 0.92921 1.16404 1.06507 1.17217 0.38293 0.28557 0.38722 1.13254 0.85911 0.97873 0.85849 1.11724 1.19777 1.06014 0.39731 0.40933 0.19776 1.13236 0.85935 0.95565 0.89080 1.04645 1.20217 1.19835 0.25760 0.43805 0.41312 1.13253 0.85916 0.97603 0.85392 1.23451 1.07752 1.06628 0.41961 0.38307 0.24326 1.15948 0.83083 0.83042 0.77455 0.99247 0.99228 0.99630 0.18792 0.16636 0.16955 1.17435 0.81401 0.73220 0.68736 0.82944 0.83598 0.95881 0.08864 0.08266 0.22660 1.17443 0.81404 0.73943 0.59226 0.84896 0.81917 0.88011 0.02401 0.04063 0.06850 1.17429 0.81421 0.73743 0.72163 0.96952 0.84624 0.85889 0.19420 0.13070 0.13394 1.17431 0.81420 0.73952 0.70898 0.79593 0.89940 0.97232 0.09148 0.15440 0.20402 1.17430 0.81418 0.73875 0.72251 0.97391 0.92880 0.76660 0.19234 0.17195 0.07852 1.17420 0.81412 0.72356 0.68742 0.91053 0.89321 0.89980 0.16776 0.13790 0.13686 1.17431 0.81422 0.72477 0.64055 0.81376 0.89778 0.93928 0.05224 0.12968 0.21655 1.17430 0.81420 0.72341 0.62566 0.87867 0.86477 0.91282 0.08903 0.09150 0.18267 1.17424 0.81415 0.72502 0.67975 0.87861 0.90701 0.90296 0.11639 0.16293 0.17122 1.17430 0.81422 0.72336 0.62640 0.85308 0.88199 0.92005 0.06289 0.11364 0.19760 1.17476 0.81379 0.81457 0.27419 0.75243 0.77777 0.87117 0.11748 0.07759 0.04301 1.17432 0.81423 0.72485 0.61329 0.87260 0.86489 0.91037 0.08461 0.11743 0.17925 1.17468 0.81402 0.81042 0.23061 0.79560 0.75902 0.86617 0.06224 0.14718 0.10271 1.17430 0.81429 0.72439 0.60957 0.85507 0.87723 0.91932 0.08757 0.09712 0.19583 1.17426 0.81437 0.72461 0.68616 0.91651 0.86986 0.91470 0.22457 0.14683 0.21907 0.50994 0.23044 0.49919 0.15835 0.50989 0.21081 0.50699 0.22946 0.50816 0.20076 0.50784 0.22165 0.50707 0.21246 0.50786 0.22473 0.50701 0.22744 0.50190 0.18344 0.50742 0.22637 0.50828 0.24056 0.50133 0.18315 0.50143 0.23193 0.51081 0.25170 0.51213 0.25606 0.51569 0.28482 0.51293 0.29586 0.50445 0.24357 0.50957 0.25763 0.51246 0.29095 0.51251 0.28804 0.51321 0.30392 0.51352 0.30148 0.51353 0.28586 0.51360 0.28532 0.51076 0.28096 0.51091 0.28307 0.51043 0.26037 0.46550 0.13312 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.325690 -0.208442 -0.393904 -0.245895 -0.100168 -0.430049 -0.001534 -0.581038 -0.554553 -0.561862 -0.545373 -0.403153 -0.357033 -0.532288 -0.367536 0.283240 -0.355852 0.237351 -0.354688 -0.690941 0.259617 0.342462 0.279293 0.263545 0.291086 0.270503 0.280475 0.267413 0.265545 0.314658 0.266205 0.251163 0.315517 0.266643 0.237484 0.231815 0.199495 0.191213 0.251987 0.232801 0.196594 0.199446 0.182873 0.185007 0.200613 0.201079 0.208271 0.206022 0.229197 0.401386 1.00000 -5.91133922e+00 -7.15306236e-02 -5.26985483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -15.0251 -0.1818 -1.3395 15.0858 -28.2836 -107.7326 -120.1178 -0.1812 2.1371 -8.0011 57.0944 -22.3546 -34.7398 -0.1812 2.1371 -8.0011 -387.3181 13.6149 -61.8606 -16.3725 -5.5173 -45.2349 -39.3499 -7.3569 -17.5117 10.7723 -6739.5784 -1808.1296 -719.8179 157.5463 150.4019 120.3746 -76.4582 31.4274 -86.9164 -1689.6979 -1491.4286 -463.1281 -12.9899 -13.5632 68.3640 0 -943.8107632 3.687E-9 2.416E-5 42.4483135,-16.6201075,-25.828206,-0.1347073,1.5888494,-5.9486273 C01 [X(C15H30N1O4)] -5.936245 0.0019966 -0.7659283 @ 0.000100657 0.000068939 0.000052982 -0.000003023 0.000034677 0.000072458 -0.000026951 -0.000000223 0.000021355 -0.000010584 -0.000001935 -0.000030571 -0.000027602 0.000026629 -0.000004790 -0.000005165 -0.000013818 -0.000005342 -0.000052907 -0.000005162 -0.000005840 -0.000000707 -0.000031279 0.000005497 0.000021743 -0.000000460 0.000000132 -0.000011059 -0.000021406 -0.000047568 0.000011966 -0.000020776 -0.000022899 0.000024503 -0.000026071 -0.000024740 -0.000009657 0.000022903 -0.000020011 -0.000030499 0.000028861 0.000023476 0.000015932 -0.000013310 0.000002437 -0.000064593 -0.000068820 -0.000154583 -0.000003322 0.000032150 -0.000021702 0.000033857 -0.000014751 0.000033878 0.000013620 -0.000008239 0.000008676 0.000000672 0.000013266 0.000006189 0.000010542 0.000008430 0.000028571 0.000005763 -0.000001124 0.000011422 -0.000006459 0.000007624 0.000008133 -0.000000043 -0.000003381 -0.000006566 0.000011198 -0.000015795 -0.000012240 -0.000002690 -0.000005536 -0.000003151 0.000004775 -0.000023135 0.000004669 -0.000003855 -0.000006216 0.000012476 -0.000004492 -0.000008710 -0.000003728 0.000006552 0.000005854 0.000014645 -0.000002059 -0.000011364 0.000004415 0.000001080 -0.000015066 -0.000006420 0.000003201 0.000005074 0.000011000 0.000009091 -0.000002292 0.000024117 0.000006993 0.000012553 -0.000000570 -0.000014653 -0.000001201 -0.000013308 -0.000004490 0.000002985 0.000001664 -0.000009544 -0.000004163 0.000005959 -0.000003496 -0.000010917 -0.000007692 -0.000007340 -0.000000214 -0.000023493 -0.000006275 0.000000460 -0.000005705 0.000006872 0.000013648 0.000005737 -0.000005402 -0.000001135 0.000021397 0.000006978 0.000003013 0.000000943 0.000001756 0.000006287 -0.000002980 -0.000001594 0.000017707 0.000009680 0.000006134 0.000000409 0.000007278 0.000001181 0.000004576 0.000017515 0.000003294 0.000011050 0.000004547 0.000010098 0.000009403 0.000002651 258.16479999999984 AuxInfo=1/0/N:20,8,9,10,19,17,15,13,12,14,11,6,7,18,16,5,3,4,2,1/E:(2,3,4)/CRV:14.3,15.3,16.4,18.1,19.1/rA:50OO1OO1N4CCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s1s2s14;s15;s3s4s11;s17;s19;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000123702 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C15H30NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 1 1 AuxInfo=1/0/N:20,8,9,10,19,17,15,13,12,14,11,6,7,18,16,5,3,4,2,1/E:(2,3,4)/CRV:14.3,15.3,16.4,18.1,19.1/rA:50OO1OO1N4CCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s1s2s14;s15;s3s4s11;s17;s19;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27061.inp" -scrdir="/scratch/" chk=000123702-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000123702 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000357 0.000100 0.079608 0.024440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.334869e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1702.5125923372 260 600 260 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,8,9,10,19,17,15,13,12,14,11,6,7,18,16,5,3,4,2,1/E:(2,3,4)/CRV:14.3,15.3,16.4,18.1,19.1/rA:50OO1OO1N4CCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s1s2s14;s15;s3s4s11;s17;s19;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336371 0.000000 3.954960 4.677214 0.000000 3.297373 5.052230 2.319847 0.000000 3.018898 4.725391 5.882876 4.239679 0.000000 2.451002 4.177476 4.444934 2.941094 1.550679 0.000000 1.489604 2.728467 3.703976 3.011698 2.625499 1.536625 0.000000 3.336720 4.327437 6.634513 5.382870 1.526257 2.553791 2.974039 0.000000 4.484839 6.179613 6.821378 4.952277 1.530721 2.484339 3.881836 2.487809 0.000000 3.009181 5.023175 6.154035 4.376799 1.534315 2.529675 3.325019 2.500696 2.485936 0.000000 2.487450 3.196617 2.392075 2.482374 3.975716 2.548940 1.546251 4.455509 5.004455 4.648279 0.000000 3.540857 3.121825 5.000361 5.580043 6.465930 5.959339 4.746072 6.506480 7.960872 6.032033 4.901534 0.000000 3.664811 3.720186 3.839622 4.701098 6.617515 5.819957 4.674738 6.954918 8.014698 6.237505 4.414655 1.544315 0.000000 2.436140 2.477773 5.151469 5.144806 5.119260 4.868664 3.801422 5.080125 6.632347 4.641417 4.420006 1.559077 2.595516 0.000000 5.181380 4.950791 4.515332 5.804196 8.134392 7.255023 6.080398 8.470870 9.508412 7.761917 5.585241 2.573732 1.544996 3.972965 0.000000 1.440316 1.245671 4.424394 4.427666 4.206061 3.751160 2.474863 4.087791 5.718942 4.172758 3.157270 2.532758 3.105626 1.508955 4.542727 0.000000 5.859525 5.920552 4.075671 5.591019 8.646853 7.585804 6.541838 9.183846 9.894103 8.337428 5.752741 3.955962 2.576731 5.172010 1.545993 5.515630 0.000000 3.007556 4.239670 1.383775 1.253936 4.536838 3.092171 2.577965 5.389619 5.440701 4.872465 1.524648 5.017870 4.134613 4.742457 5.183589 3.850675 5.030373 0.000000 7.377861 7.243594 5.377222 7.033553 10.189064 9.109424 8.038217 10.697714 11.433579 9.873910 7.176194 5.155443 3.961239 6.518237 2.581812 6.937153 1.545779 6.460260 0.000000 8.273764 8.340203 5.630747 7.319917 10.904176 9.715486 8.772508 11.554507 12.027953 10.642176 7.741512 6.495846 5.152018 7.747162 3.959977 8.028636 2.575311 6.834971 1.543649 0.000000 3.400657 4.769301 4.746098 3.386500 2.142541 1.104768 2.151571 2.922663 2.503099 3.426313 2.773492 6.846087 6.647368 5.822052 8.017790 4.576005 8.251132 3.450588 9.739881 10.254251 0.000000 2.725864 4.769622 4.097470 2.157184 2.150892 1.102746 2.175151 3.461265 2.822060 2.587056 2.771990 6.024483 5.669347 5.048289 7.057081 4.142754 7.229434 2.720355 8.750300 9.248661 1.794134 0.000000 2.113949 2.378507 4.463424 4.071288 2.930174 2.205236 1.106463 2.704551 4.155631 3.845226 2.146461 5.027284 5.196353 4.043878 6.563401 2.577846 7.157835 3.492901 8.604783 9.418660 2.508603 3.109496 0.000000 4.246192 5.223762 7.675808 6.294116 2.146855 3.490363 4.048087 1.100923 2.649856 2.758722 5.542278 7.245245 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6.668550 7.050059 5.194628 8.577127 4.860309 9.251354 5.964451 10.774636 11.601667 4.256071 3.638875 4.593989 2.458788 2.903884 3.698372 3.208002 3.711978 2.457678 1.816485 1.805005 0.000000 2.759695 2.645116 2.440704 3.311875 4.785359 3.492408 2.171924 5.016262 5.935257 5.384520 1.101445 4.375278 3.936069 4.142125 4.976698 2.893447 5.244854 2.157770 6.595591 7.265660 3.747459 3.794282 2.415479 6.105688 4.606657 4.906170 6.071164 5.973736 6.864973 4.844830 5.709112 6.347374 0.000000 3.446460 3.970472 2.891047 2.975469 4.261000 2.793205 2.186129 4.707221 5.027399 5.204856 1.108511 5.960869 5.461946 5.470788 6.543952 4.127778 6.594456 2.142032 7.949043 8.388885 2.559215 3.112688 2.497601 5.787150 4.695926 4.384150 5.054642 4.869646 6.073322 5.020981 5.391957 6.186088 1.767849 0.000000 4.021134 2.890453 5.313380 6.183744 6.943529 6.391212 5.026803 6.794698 8.455954 6.699597 5.092607 1.106493 2.187346 2.184746 2.839196 2.763967 4.263585 5.437134 5.308123 6.699840 7.176622 6.599882 5.098903 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7.591421 8.287968 8.274193 4.820488 5.823886 6.597064 4.331841 5.621730 3.101398 2.555137 1.780435 0.000000 3.168395 2.796325 6.201639 6.146549 5.485783 5.484936 4.462629 5.179218 6.996975 4.984746 5.261261 2.183198 3.532221 1.106899 4.751704 2.126547 6.078931 5.749170 7.332308 8.642900 6.418855 5.795733 4.490904 5.697500 4.137299 5.827196 7.450383 7.533130 7.292944 3.938178 5.690489 5.330736 4.951813 6.251876 2.499760 2.454164 3.868614 3.798314 0.000000 2.428250 3.330779 5.214550 4.813337 4.826911 4.687374 3.914546 5.038630 6.272711 4.065672 4.620696 2.200829 2.843021 1.102914 4.262559 2.150097 5.305833 4.680906 6.700538 7.838527 5.733835 4.677213 4.381104 5.625275 4.207524 5.802057 6.486253 6.964602 6.636055 2.972380 4.486015 4.613704 4.576431 5.692849 3.102484 2.524124 3.222708 2.595151 1.796177 0.000000 5.794978 5.641765 5.496476 6.563955 8.710395 7.967441 6.855746 9.039245 10.100176 8.167826 6.515967 2.817523 2.181085 4.249388 1.109502 5.122642 2.180546 6.076786 2.806587 4.247022 8.807643 7.733619 7.349248 9.822335 8.203584 9.539630 10.084291 10.664806 10.690734 7.144201 8.297205 8.901552 5.962001 7.519109 3.197274 2.580152 3.089598 2.523905 4.891206 4.424783 0.000000 5.562354 4.847510 4.908039 6.434799 8.568634 7.667858 6.355257 8.743180 9.979673 8.331465 5.811122 2.789549 2.180715 4.269360 1.109350 4.709491 2.179762 5.642484 2.814315 4.250943 8.360982 7.605594 6.672769 9.627390 7.896898 9.054563 10.048205 10.374974 10.672282 7.332363 8.580980 9.129908 5.027363 6.701412 2.601879 3.083424 2.536999 3.095466 4.911257 4.801289 1.776057 0.000000 5.592601 5.599263 3.230060 5.056563 8.294915 7.100402 6.036719 8.837943 9.490080 8.173326 5.048410 4.237210 2.809430 5.303301 2.180534 5.334980 1.111260 4.349633 2.179519 2.802246 7.648927 6.781530 6.630345 9.817597 8.236668 9.070034 9.310552 9.854474 10.326791 7.356771 8.147574 9.148174 4.511880 5.781635 4.428029 4.775462 2.551625 3.157538 6.265114 5.515319 3.095984 2.528782 0.000000 5.812971 6.295052 4.055390 5.202325 8.427910 7.409226 6.550299 9.120059 9.602253 7.992362 5.834836 4.253513 2.803923 5.281439 2.182765 5.696097 1.110946 4.885108 2.178158 2.800541 8.121428 6.909099 7.301716 9.997898 8.521644 9.544052 9.333621 10.145448 10.331529 7.156106 7.832249 8.906865 5.526127 6.701579 4.803328 4.466485 3.094491 2.587287 6.245525 5.182040 2.539952 3.096858 1.781994 0.000000 7.814404 7.728749 6.218392 7.664509 10.646753 9.678970 8.633360 11.146335 11.921932 10.187596 7.916586 5.277741 4.245195 6.685154 2.808277 7.325004 2.177813 7.190033 1.108719 2.180744 10.392652 9.296360 9.212853 12.008355 10.407994 11.554779 11.743309 12.441512 12.618877 9.250893 10.140894 11.026134 7.363219 8.764057 5.506381 5.155935 4.761570 4.432444 7.419001 6.798262 2.576332 3.139370 3.093200 2.529434 0.000000 7.654197 7.177239 5.718332 7.568477 10.544050 9.447502 8.253898 10.919461 11.834050 10.331278 7.360408 5.265498 4.249764 6.703515 2.806787 7.050464 2.178116 6.840774 1.108637 2.181377 10.031219 9.204173 8.694409 11.861056 10.178646 11.169933 11.726961 12.208347 12.616886 9.407934 10.387049 11.222816 6.640863 8.087190 5.184384 5.425192 4.430743 4.787305 7.436469 7.055725 3.123501 2.583230 2.531691 3.092310 1.774073 0.000000 8.282611 8.648632 5.653137 7.066792 10.772769 9.618817 8.819271 11.545169 11.829658 10.415978 7.841229 6.719258 5.309376 7.860817 4.284914 8.194164 2.843416 6.767737 2.199321 1.106589 10.189400 9.040940 9.568082 12.463965 11.008141 11.881636 11.441693 12.313023 12.624776 9.655369 10.141991 11.370766 7.508649 8.509820 7.091093 6.856292 5.456174 5.202225 8.799917 7.796448 4.474782 4.816975 3.166392 2.615101 2.548693 3.108760 0.000000 8.137164 8.161172 5.101128 6.969599 10.677792 9.391500 8.452287 11.331490 11.747948 10.564761 7.281977 6.713966 5.318148 7.881807 4.287495 7.953660 2.848148 6.400211 2.199752 1.106605 9.825106 8.953049 9.072701 12.327887 10.796436 11.511701 11.432500 12.083080 12.630236 9.813941 10.397327 11.570029 6.802665 7.812499 6.845925 7.066231 5.173581 5.515616 8.819571 8.029257 4.815644 4.474237 2.622085 3.171922 3.108545 2.546930 1.788206 0.000000 9.323626 9.276115 6.692842 8.420163 11.992511 10.806656 9.834621 12.613779 13.128199 11.720727 8.792927 7.348756 6.090603 8.675263 4.777144 9.008705 3.536927 7.920771 2.201468 1.104724 11.337901 10.351596 10.447408 13.564504 11.996410 12.881191 12.826589 13.541473 13.947054 10.896183 11.558734 12.668072 8.271567 9.419623 7.483926 7.450110 6.234380 6.263522 9.520696 8.799101 4.930577 4.939139 3.817932 3.813944 2.524702 2.528405 1.784942 1.784722 0.000000 4.602913 5.533348 0.996824 2.430714 6.431867 5.032631 4.481305 7.327458 7.287177 6.557086 3.278398 5.436785 4.112004 5.681174 4.614241 5.144535 3.895854 1.975596 5.117698 5.162688 5.364438 4.491353 5.334986 8.330149 7.090382 7.459783 6.892215 7.581373 8.238703 6.088031 6.297403 7.646547 3.423965 3.740254 5.863840 6.240381 3.347377 3.935276 6.769961 5.602273 5.513408 5.151796 3.118881 3.669416 5.934904 5.614149 5.030604 4.652828 6.233209 0.000000 C15H30NO4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,8,9,10,19,17,15,13,12,14,11,6,7,18,16,5,3,4,2,1/E:(2,3,4)/CRV:14.3,15.3,16.4,18.1,19.1/rA:50OO1OO1N4CCCCCCCCCCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s5;s5;s5;s7;;s12;s12;s13;s1s2s14;s15;s3s4s11;s17;s19;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5410181 0.1451535 0.1270545 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 80710 LenC2= 13891 LenP2D= 42402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.00D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -943.280868696166 -943.450348985070 -0.169480288903 -943.560430528725 -0.110081543656 -942.598184954653 0.962245574073 -943.730074888940 -1.131889934288 -943.791309144590 -0.061234255649 -943.809639218375 -0.018330073785 -943.810583837300 -0.000944618925 -943.810677669087 -0.000093831787 -943.810701660188 -0.000023991101 -943.810712012842 -0.000010352654 -943.810712467964 -0.000000455122 -943.810712416277 0.000000051687 -943.810712542338 -0.000000126061 -943.810712550648 -0.000000008310 -943.810712552072 -0.000000001424 -943.810712552121 -0.000000000050 -943.810712552144 -0.000000000023 -943.810712552 18 9.391085036346e+02 -5.586564576987e+03 2.001132768463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754605. IVT= 225530 IEndB= 225530 NGot= 2818572288 MDV= 2242707344 LenX= 2242707344 LenY= 2242639303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584543594. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.75D+02 3.39D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 4.10D+01 1.99D+00. 150 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.04D-01 2.35D-02. 149 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.56D-05 3.76D-04. 63 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.91D-09 4.38D-06. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 8.93D-14 3.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 665 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.363 -1.090 169.522 3.245 1.336 153.251 286.575 9.871 264.187 15.318 13.591 300.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3579.300S 2017-08-27T08:06:34.000+02:00 -18.93482 -18.92732 -18.88675 -18.88573 -14.28620 -10.16194 -10.14991 -10.11778 -10.10342 -10.10139 -10.10029 -10.08902 -10.05142 -10.01945 -9.99257 -9.97589 -9.96192 -9.95629 -9.94891 -9.93645 -1.13743 -1.13120 -1.08440 -1.05838 -1.05537 -0.88565 -0.83665 -0.83081 -0.82928 -0.82098 -0.79065 -0.75970 -0.74531 -0.71271 -0.69864 -0.67718 -0.64752 -0.63437 -0.62992 -0.61893 -0.61650 -0.59967 -0.57795 -0.56961 -0.56632 -0.55554 -0.54893 -0.54195 -0.53687 -0.52787 -0.52117 -0.51618 -0.51408 -0.51139 -0.50802 -0.50483 -0.50190 -0.49076 -0.48778 -0.47333 -0.46645 -0.45697 -0.45033 -0.44544 -0.43658 -0.43095 -0.41712 -0.40643 -0.39897 -0.39420 -0.38824 -0.38256 -0.37215 -0.35690 -0.35345 -0.35094 -0.34792 -0.33879 -0.33759 -0.17388 -0.17015 -0.13769 -0.09226 -0.08740 -0.08310 -0.07843 -0.07065 -0.06942 -0.04651 -0.03449 -0.02367 -0.01847 -0.01776 -0.00795 -0.00352 0.00028 0.00464 0.00919 0.01620 0.01798 0.02131 0.02298 0.03428 0.03983 0.04294 0.04648 0.05233 0.05659 0.06189 0.06586 0.06943 0.07111 0.07658 0.08252 0.08685 0.09231 0.09423 0.09859 0.10526 0.11275 0.11324 0.11884 0.12248 0.12678 0.12849 0.13309 0.14372 0.14942 0.15084 0.15443 0.15960 0.16320 0.16761 0.17243 0.17560 0.17917 0.18325 0.19262 0.19856 0.20629 0.21011 0.21265 0.21858 0.22180 0.22628 0.23342 0.23961 0.24563 0.25910 0.26239 0.27532 0.28098 0.28318 0.28875 0.30109 0.30507 0.31667 0.33819 0.34030 0.34945 0.35832 0.36089 0.36800 0.37212 0.38718 0.39407 0.39913 0.41514 0.42634 0.43445 0.44190 0.45488 0.46977 0.47455 0.50577 0.50976 0.53714 0.54841 0.57070 0.59292 0.60877 0.63412 0.63922 0.64935 0.66841 0.70028 0.71417 0.72417 0.73831 0.74376 0.76468 0.77648 0.78209 0.78585 0.79873 0.81026 0.82158 0.82388 0.86202 0.86905 0.87706 0.88999 0.90496 0.91189 0.92726 0.93401 0.93954 0.94632 0.96083 0.96841 0.97411 0.98077 0.99972 1.01618 1.02553 1.02798 1.03190 1.04626 1.05495 1.06810 1.08267 1.08618 1.09862 1.09935 1.11359 1.12135 1.13002 1.16134 1.17917 1.20446 1.22711 1.24091 1.25472 1.30597 1.40570 1.44319 1.49360 1.59274 1.61181 1.67461 22.24753 22.28945 22.33648 22.39081 22.41642 22.42657 22.43025 22.48373 22.49303 22.51356 22.52946 22.55639 22.58006 22.60614 22.61830 31.29463 41.34530 41.40679 41.42213 41.42982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.325686 -0.208367 -0.393962 -0.245958 -0.100287 -0.429920 -0.001656 -0.580688 -0.554455 -0.561863 -0.545214 -0.403071 -0.356967 -0.532330 -0.367527 0.283134 -0.355800 0.237480 -0.354734 -0.690824 0.259592 0.342397 0.279292 0.263504 0.290982 0.270425 0.280443 0.267388 0.265527 0.314648 0.266194 0.251169 0.315470 0.266589 0.237461 0.231794 0.199471 0.191186 0.251998 0.232831 0.196582 0.199436 0.182845 0.184984 0.200618 0.201085 0.208233 0.205996 0.229180 0.401376 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.325686 -0.208367 0.007414 -0.245958 -0.100287 0.172068 0.277636 0.244223 0.258902 0.270148 0.036844 0.066185 0.033691 -0.047500 0.028491 0.283134 0.012029 0.237480 0.046969 -0.047415 1.00000 -5.93019003e+00 -3.21146319e-01 -7.43301812e-01 2.15363111e+02 -1.08976543e+00 1.69522113e+02 3.24499431e+00 1.33633144e+00 1.53250869e+02 -12.6243 -1.9526 -0.0006 0.0002 0.0006 4.9409 13.8968 21.2008 29.1622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3461 20.1306 28.3753 39.6458 41.4025 46.6621 50.1117 71.1643 83.6514 90.5069 101.4981 111.2720 132.3592 176.1804 178.5678 198.6104 207.0812 219.0020 226.2856 234.3901 251.5650 262.8433 284.2870 301.1176 306.5748 346.3353 359.2252 385.7419 402.7731 412.6007 429.1491 460.2048 472.8407 494.5285 511.3312 532.4534 584.6246 660.5834 674.8180 683.5590 724.9616 738.8562 753.6119 768.5824 788.8615 821.5546 850.2663 855.5260 871.3885 890.2436 905.7880 913.5799 926.5661 947.2595 958.0834 994.6427 1008.2155 1012.6787 1036.6925 1049.1910 1051.1188 1053.6555 1069.0092 1076.0810 1085.4440 1096.7366 1111.9109 1115.0844 1126.2588 1134.4868 1192.5412 1193.6561 1203.5329 1217.9005 1229.8199 1240.9601 1246.7674 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